# CIF-file generated for data152m in C 1 2/c 1 #============================================================================== data_global #============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'Oct 18 21:36:55 2004' _audit_creation_method 'PLATON option' _audit_update_record ; ? ; #=============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name ; 'Prof. T. N. Guru Row' ; _publ_contact_author_address ; Solid State and Structural Chemistry Unit Indian Institute of Science Bangalore 560 012. Karnataka. INDIA. ; _publ_contact_author_email ssctng@sscu.iisc.ernet.in _publ_contact_author_fax '(91)803601310 ' _publ_contact_author_phone '(91)802932796' _publ_requested_journal 'Acta Crystallographica C' # Publication choise FI FM FO CI CM CO _publ_requested_category FI _publ_requested_coeditor_name 'Prof. G. Ferguson' _publ_contact_letter ; January 16th, 2004 Please consider this CIF submission for publication as a Regular Structural Paper in Acta Crystallographica E. T. N. Guru Row ; #=============================================================================== # 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and adresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Swain, Diptikanta' ; Solid State and Structural Chemistry Unit Indian Institute of Science Bangalore 560 012. Karnataka. India. ; 'Guru Row, T. N.' ; Solid State and Structural Chemistry Unit Indian Institute of Science Bangalore 560 012. Karnataka. India. ; #=============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; # Insert blank lines between paragraphs _publ_section_comment ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; # Insert blank lines between references _publ_section_references ; ? ; _publ_section_acknowledgements ; ? ; _publ_section_figure_captions ; ? ; #=============================================================================== data_data152m #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; Trirubidium Hydrogen bisulfate ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'H O8 Rb3 S2' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'H O8 Rb3 S2' _chemical_formula_iupac ? _chemical_formula_weight 449.54 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 20.480(10) _cell_length_b 11.815(6) _cell_length_c 16.387(8) _cell_angle_alpha 90 _cell_angle_beta 114.577(7) _cell_angle_gamma 90 _cell_volume 3606(3) _cell_formula_units_Z 16 _cell_measurement_temperature 425(2) _cell_measurement_reflns_used 5250 _cell_measurement_theta_min 0.9333 _cell_measurement_theta_max 28.4646 _cell_special_details ; ? ; _exptl_crystal_description 'prism' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.05 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.305 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 3312 _exptl_absorpt_coefficient_mu 16.694 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, DIFABS, DELABS # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type 'empirical' # Example: '(North, Phillips & Mathews, 1968)' _exptl_absorpt_process_details 'SADABS, Bruker, 1996' _exptl_absorpt_correction_T_min 0.155 _exptl_absorpt_correction_T_max 0.434 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 425(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe 'x-ray' _diffrn_radiation_type 'MoK\a' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART CCD area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 17400 _diffrn_reflns_av_R_equivalents 0.0582 _diffrn_reflns_av_sigmaI/netI 0.0416 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 25.35 _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_reduction_process ; ? ; _reflns_number_total 3316 _reflns_number_gt 1179 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997) and CAMERON (Farrugia, 1999)' _computing_publication_material 'WinGx (Farrugia, 1999) and PLATON (Spek, 1990)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens constr # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H parameters # refxyz - refined H coordinates only # refU - refined H U only # noref - no refinement of H parameters # (mixed) SHELXL _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0025(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3316 _refine_ls_number_parameters 237 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1807 _refine_ls_R_factor_gt 0.1169 _refine_ls_wR_factor_ref 0.4728 _refine_ls_wR_factor_gt 0.4349 _refine_ls_goodness_of_fit_ref 1.321 _refine_ls_restrained_S_all 1.321 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 2.579 _refine_diff_density_min -1.055 _refine_diff_density_rms 0.691 #=============================================================================== loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rb1 Rb 0.5000 0.2449(2) 0.2500 0.0489(11) Uani 1 2 d S . . Rb2 Rb 0.24706(8) -0.00298(16) -0.24998(10) 0.0486(9) Uani 1 1 d . . . Rb3 Rb 0.5000 0.2489(2) -0.2500 0.0508(11) Uani 1 2 d S . . Rb4 Rb 0.39790(11) 0.26014(17) -0.05589(17) 0.0512(9) Uani 1 1 d . . . Rb5 Rb 0.35716(11) 0.00504(16) 0.05614(15) 0.0499(9) Uani 1 1 d . . . Rb6 Rb 0.34630(11) 0.50392(15) 0.05607(15) 0.0491(9) Uani 1 1 d . . . Rb7 Rb 0.60174(11) 0.25096(15) 0.05563(17) 0.0557(10) Uani 1 1 d . . . S1 S 0.5366(3) 0.4947(4) 0.1346(4) 0.0403(13) Uani 1 1 d . . . S2 S 0.2944(3) 0.2480(4) 0.1334(5) 0.0516(17) Uani 1 1 d . . . S3 S 0.5516(2) -0.0078(5) 0.1342(4) 0.0411(13) Uani 1 1 d . . . S4 S 0.2048(3) -0.2630(4) -0.1338(4) 0.0426(15) Uani 1 1 d . . . O1 O 0.5567(7) 0.4949(10) 0.2339(8) 0.076(4) Uani 1 1 d . . . O2 O 0.4938(6) 0.3944(9) 0.0962(7) 0.048(3) Uani 1 1 d . . . O3 O 0.4964(7) 0.5957(11) 0.1046(10) 0.078(5) Uani 1 1 d . . . O4 O 0.6005(7) 0.4940(9) 0.1222(9) 0.063(4) Uani 1 1 d . . . O5 O 0.3230(14) 0.2373(18) 0.2359(13) 0.234(15) Uani 1 1 d . . . O6 O 0.2511(7) 0.3510(11) 0.1032(10) 0.077(5) Uani 1 1 d . . . O7 O 0.2495(7) 0.1493(10) 0.1031(9) 0.067(4) Uani 1 1 d . . . O8 O 0.3517(8) 0.2478(9) 0.1043(11) 0.072(5) Uani 1 1 d . . . O9 O 0.5908(6) -0.0284(14) 0.2346(8) 0.093(6) Uani 1 1 d . . . O10 O 0.6035(6) -0.0026(9) 0.0974(7) 0.057(4) Uani 1 1 d . . . O11 O 0.5059(7) -0.1036(11) 0.1069(9) 0.068(4) Uani 1 1 d . . . O12 O 0.5108(7) 0.0963(11) 0.1132(10) 0.076(5) Uani 1 1 d . . . O13 O 0.1654(8) -0.2831(13) -0.2367(9) 0.106(6) Uani 1 1 d . . . O14 O 0.1464(8) -0.2585(10) -0.1081(11) 0.076(5) Uani 1 1 d . . . O15 O 0.2512(6) -0.3601(9) -0.0959(8) 0.054(4) Uani 1 1 d . . . O16 O 0.2466(7) -0.1592(10) -0.1137(9) 0.061(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rb1 0.053(2) 0.053(2) 0.038(2) 0.000 0.0162(16) 0.000 Rb2 0.0478(15) 0.0531(16) 0.0401(16) 0.0004(11) 0.0137(11) -0.0025(10) Rb3 0.055(2) 0.051(2) 0.041(2) 0.000 0.0152(17) 0.000 Rb4 0.0550(16) 0.0355(13) 0.0650(19) -0.0087(9) 0.0268(14) -0.0101(9) Rb5 0.0435(13) 0.0527(14) 0.0617(16) 0.0080(11) 0.0299(11) 0.0006(10) Rb6 0.0394(12) 0.0406(13) 0.0599(16) 0.0025(11) 0.0134(10) 0.0099(9) Rb7 0.0539(17) 0.0487(17) 0.064(2) 0.0014(9) 0.0245(15) 0.0006(9) S1 0.040(2) 0.035(3) 0.038(3) 0.001(2) 0.008(2) -0.017(2) S2 0.052(4) 0.059(4) 0.039(4) 0.000(2) 0.013(3) -0.002(2) S3 0.026(2) 0.059(3) 0.039(3) -0.004(3) 0.0153(18) 0.003(2) S4 0.059(4) 0.028(3) 0.037(3) 0.008(2) 0.016(3) 0.019(2) O1 0.104(11) 0.066(8) 0.038(7) -0.002(7) 0.010(7) -0.053(8) O2 0.044(7) 0.049(8) 0.031(7) -0.018(6) -0.007(5) -0.019(6) O3 0.081(10) 0.047(9) 0.114(13) 0.010(9) 0.049(9) -0.006(8) O4 0.056(8) 0.063(9) 0.078(10) 0.017(8) 0.036(7) 0.005(7) O5 0.39(4) 0.19(2) 0.039(14) 0.025(12) 0.00(2) 0.01(2) O6 0.068(10) 0.064(10) 0.100(13) 0.017(9) 0.034(9) 0.018(8) O7 0.064(9) 0.060(9) 0.068(10) -0.024(8) 0.019(8) -0.023(7) O8 0.072(11) 0.069(11) 0.096(14) 0.000(7) 0.055(10) 0.006(7) O9 0.032(7) 0.210(18) 0.033(7) 0.025(10) 0.009(6) 0.021(8) O10 0.066(8) 0.081(9) 0.039(7) -0.010(7) 0.037(6) -0.005(7) O11 0.050(8) 0.072(10) 0.084(11) 0.007(8) 0.030(8) 0.001(7) O12 0.054(9) 0.066(10) 0.112(13) -0.011(9) 0.038(9) -0.005(7) O13 0.152(15) 0.098(11) 0.035(10) 0.009(9) 0.007(10) 0.085(11) O14 0.065(10) 0.066(10) 0.110(15) -0.014(8) 0.049(10) 0.008(7) O15 0.054(8) 0.047(8) 0.048(8) 0.029(6) 0.010(6) 0.027(6) O16 0.083(10) 0.044(8) 0.082(10) -0.009(7) 0.059(9) -0.003(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rb1 O12 2.928(13) . ? Rb1 O12 2.928(13) 2_655 ? Rb1 O8 2.983(15) 2_655 ? Rb1 O8 2.983(15) . ? Rb1 O2 3.037(11) 2_655 ? Rb1 O2 3.037(11) . ? Rb1 O1 3.224(11) . ? Rb1 O1 3.224(11) 2_655 ? Rb1 O5 3.54(3) 2_655 ? Rb1 O5 3.54(3) . ? Rb1 S1 3.746(5) 2_655 ? Rb1 S1 3.746(5) . ? Rb2 O4 2.860(13) 8_455 ? Rb2 O16 2.901(12) . ? Rb2 O7 2.982(13) 6 ? Rb2 O6 2.989(14) 7 ? Rb2 O10 3.043(12) 5_655 ? Rb2 O15 3.049(12) 4_554 ? Rb2 O13 3.215(13) 4_554 ? Rb2 O5 3.23(2) 6 ? Rb2 O9 3.245(11) 5_655 ? Rb2 O5 3.50(2) 7 ? Rb2 S3 3.757(5) 5_655 ? Rb2 S4 3.768(5) 4_554 ? Rb3 O14 2.933(15) 3 ? Rb3 O14 2.933(15) 4_554 ? Rb3 O11 2.947(13) 6 ? Rb3 O11 2.947(13) 5_655 ? Rb3 O3 2.984(14) 5_665 ? Rb3 O3 2.984(14) 6_565 ? Rb3 O9 3.271(15) 5_655 ? Rb3 O9 3.271(15) 6 ? Rb3 O1 3.292(14) 6_565 ? Rb3 O1 3.292(14) 5_665 ? Rb3 O13 3.325(16) 3 ? Rb3 O13 3.325(16) 4_554 ? Rb4 O2 2.917(10) . ? Rb4 O7 2.986(13) 7 ? Rb4 O11 3.062(12) 5_655 ? Rb4 O4 3.106(11) 5_665 ? Rb4 O3 3.109(12) 5_665 ? Rb4 O6 3.110(14) 7 ? Rb4 O10 3.116(11) 5_655 ? Rb4 O13 3.135(13) 4_554 ? Rb4 O8 3.143(15) . ? Rb4 O12 3.382(15) . ? Rb4 S3 3.565(6) 5_655 ? Rb4 S2 3.602(7) 7 ? Rb5 O10 2.945(11) 5_655 ? Rb5 O8 2.990(11) . ? Rb5 O14 3.044(12) 7_545 ? Rb5 O15 3.080(12) 7_545 ? Rb5 O12 3.081(12) . ? Rb5 O11 3.083(12) . ? Rb5 O7 3.125(13) . ? Rb5 O6 3.132(14) 7 ? Rb5 O9 3.163(13) 2_655 ? Rb5 O16 3.376(13) . ? Rb5 S4 3.571(6) 7_545 ? Rb5 S2 3.584(6) . ? Rb6 O15 2.923(10) 1_565 ? Rb6 O6 2.986(13) . ? Rb6 O3 3.037(13) . ? Rb6 O16 3.061(11) 7 ? Rb6 O2 3.094(11) . ? Rb6 O7 3.110(12) 7 ? Rb6 O14 3.114(12) 7 ? Rb6 O8 3.118(12) . ? Rb6 O1 3.181(12) 2_655 ? Rb6 O4 3.517(14) 5_665 ? Rb6 S1 3.562(5) . ? Rb6 S2 3.605(6) . ? Rb7 O12 3.026(13) . ? Rb7 O16 3.045(13) 5_655 ? Rb7 O10 3.070(12) . ? Rb7 O2 3.070(11) . ? Rb7 O4 3.076(12) . ? Rb7 O15 3.085(12) 5_655 ? Rb7 O5 3.113(19) 2_655 ? Rb7 O3 3.135(15) 5_665 ? Rb7 O14 3.176(15) 3 ? Rb7 O11 3.178(14) 5_655 ? Rb7 S4 3.624(6) 5_655 ? Rb7 S3 3.627(6) . ? S1 O4 1.405(12) . ? S1 O3 1.417(13) . ? S1 O2 1.453(10) . ? S1 O1 1.504(13) . ? S1 Rb4 3.646(5) 5_665 ? S1 Rb3 3.808(5) 5_665 ? S1 Rb2 3.922(5) 8_556 ? S2 O8 1.438(13) . ? S2 O7 1.440(12) . ? S2 O6 1.466(13) . ? S2 O5 1.54(2) . ? S2 Rb4 3.602(7) 7 ? S2 Rb2 3.810(6) 6_556 ? S2 Rb2 3.847(6) 7 ? S3 O11 1.418(13) . ? S3 O10 1.424(11) . ? S3 O12 1.445(13) . ? S3 O9 1.521(12) . ? S3 Rb4 3.565(6) 5_655 ? S3 Rb2 3.757(5) 5_655 ? S3 Rb3 3.808(5) 5_655 ? S4 O14 1.426(13) . ? S4 O16 1.452(12) . ? S4 O15 1.453(10) . ? S4 O13 1.555(14) . ? S4 Rb5 3.571(6) 7_545 ? S4 Rb7 3.624(6) 5_655 ? S4 Rb6 3.634(5) 7 ? S4 Rb2 3.768(5) 4_544 ? S4 Rb3 3.821(6) 3_445 ? O1 Rb6 3.181(12) 2_655 ? O1 Rb3 3.292(14) 5_665 ? O3 Rb3 2.984(14) 5_665 ? O3 Rb4 3.109(12) 5_665 ? O3 Rb7 3.135(15) 5_665 ? O4 Rb2 2.860(13) 8_556 ? O4 Rb4 3.106(11) 5_665 ? O4 Rb6 3.517(14) 5_665 ? O5 Rb7 3.113(19) 2_655 ? O5 Rb2 3.23(2) 6_556 ? O5 Rb2 3.50(2) 7 ? O6 Rb2 2.989(14) 7 ? O6 Rb4 3.110(14) 7 ? O6 Rb5 3.132(14) 7 ? O7 Rb2 2.982(13) 6_556 ? O7 Rb4 2.986(13) 7 ? O7 Rb6 3.110(12) 7 ? O9 Rb5 3.163(13) 2_655 ? O9 Rb2 3.245(11) 5_655 ? O9 Rb3 3.271(15) 5_655 ? O10 Rb5 2.945(11) 5_655 ? O10 Rb2 3.043(12) 5_655 ? O10 Rb4 3.116(11) 5_655 ? O11 Rb3 2.947(13) 5_655 ? O11 Rb4 3.062(12) 5_655 ? O11 Rb7 3.178(14) 5_655 ? O13 Rb4 3.135(13) 4_544 ? O13 Rb2 3.215(13) 4_544 ? O13 Rb3 3.325(16) 3_445 ? O14 Rb3 2.933(15) 3_445 ? O14 Rb5 3.044(12) 7_545 ? O14 Rb6 3.114(12) 7 ? O14 Rb7 3.176(15) 3_445 ? O15 Rb6 2.923(10) 1_545 ? O15 Rb2 3.049(12) 4_544 ? O15 Rb5 3.080(12) 7_545 ? O15 Rb7 3.085(12) 5_655 ? O16 Rb7 3.045(13) 5_655 ? O16 Rb6 3.061(11) 7 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O12 Rb1 O12 106.3(5) . 2_655 ? O12 Rb1 O8 104.1(4) . 2_655 ? O12 Rb1 O8 76.7(4) 2_655 2_655 ? O12 Rb1 O8 76.7(4) . . ? O12 Rb1 O8 104.1(4) 2_655 . ? O8 Rb1 O8 178.7(4) 2_655 . ? O12 Rb1 O2 173.7(3) . 2_655 ? O12 Rb1 O2 72.8(4) 2_655 2_655 ? O8 Rb1 O2 69.6(3) 2_655 2_655 ? O8 Rb1 O2 109.6(3) . 2_655 ? O12 Rb1 O2 72.8(4) . . ? O12 Rb1 O2 173.7(3) 2_655 . ? O8 Rb1 O2 109.6(3) 2_655 . ? O8 Rb1 O2 69.6(3) . . ? O2 Rb1 O2 108.9(4) 2_655 . ? O12 Rb1 O1 110.0(4) . . ? O12 Rb1 O1 139.2(4) 2_655 . ? O8 Rb1 O1 76.9(3) 2_655 . ? O8 Rb1 O1 101.8(3) . . ? O2 Rb1 O1 69.1(3) 2_655 . ? O2 Rb1 O1 44.9(3) . . ? O12 Rb1 O1 139.2(4) . 2_655 ? O12 Rb1 O1 110.0(4) 2_655 2_655 ? O8 Rb1 O1 101.8(3) 2_655 2_655 ? O8 Rb1 O1 76.9(3) . 2_655 ? O2 Rb1 O1 44.9(3) 2_655 2_655 ? O2 Rb1 O1 69.1(3) . 2_655 ? O1 Rb1 O1 47.3(5) . 2_655 ? O12 Rb1 O5 68.5(4) . 2_655 ? O12 Rb1 O5 109.7(4) 2_655 2_655 ? O8 Rb1 O5 43.4(4) 2_655 2_655 ? O8 Rb1 O5 136.7(4) . 2_655 ? O2 Rb1 O5 105.8(4) 2_655 2_655 ? O2 Rb1 O5 75.9(4) . 2_655 ? O1 Rb1 O5 68.6(4) . 2_655 ? O1 Rb1 O5 114.3(5) 2_655 2_655 ? O12 Rb1 O5 109.7(4) . . ? O12 Rb1 O5 68.5(4) 2_655 . ? O8 Rb1 O5 136.7(4) 2_655 . ? O8 Rb1 O5 43.4(4) . . ? O2 Rb1 O5 75.9(4) 2_655 . ? O2 Rb1 O5 105.8(4) . . ? O1 Rb1 O5 114.3(5) . . ? O1 Rb1 O5 68.6(4) 2_655 . ? O5 Rb1 O5 177.1(7) 2_655 . ? O12 Rb1 S1 162.6(3) . 2_655 ? O12 Rb1 S1 89.5(3) 2_655 2_655 ? O8 Rb1 S1 86.4(3) 2_655 2_655 ? O8 Rb1 S1 92.5(2) . 2_655 ? O2 Rb1 S1 21.67(19) 2_655 2_655 ? O2 Rb1 S1 90.7(2) . 2_655 ? O1 Rb1 S1 58.3(3) . 2_655 ? O1 Rb1 S1 23.4(2) 2_655 2_655 ? O5 Rb1 S1 113.7(3) 2_655 2_655 ? O5 Rb1 S1 68.8(4) . 2_655 ? O12 Rb1 S1 89.5(3) . . ? O12 Rb1 S1 162.6(3) 2_655 . ? O8 Rb1 S1 92.5(2) 2_655 . ? O8 Rb1 S1 86.4(3) . . ? O2 Rb1 S1 90.7(2) 2_655 . ? O2 Rb1 S1 21.67(19) . . ? O1 Rb1 S1 23.4(2) . . ? O1 Rb1 S1 58.3(3) 2_655 . ? O5 Rb1 S1 68.8(4) 2_655 . ? O5 Rb1 S1 113.7(3) . . ? S1 Rb1 S1 76.01(17) 2_655 . ? O4 Rb2 O16 104.4(4) 8_455 . ? O4 Rb2 O7 78.2(3) 8_455 6 ? O16 Rb2 O7 105.0(4) . 6 ? O4 Rb2 O6 103.0(3) 8_455 7 ? O16 Rb2 O6 76.4(4) . 7 ? O7 Rb2 O6 177.9(3) 6 7 ? O4 Rb2 O10 172.6(3) 8_455 5_655 ? O16 Rb2 O10 72.9(3) . 5_655 ? O7 Rb2 O10 109.1(3) 6 5_655 ? O6 Rb2 O10 69.8(3) 7 5_655 ? O4 Rb2 O15 75.1(3) 8_455 4_554 ? O16 Rb2 O15 174.1(3) . 4_554 ? O7 Rb2 O15 69.0(3) 6 4_554 ? O6 Rb2 O15 109.5(4) 7 4_554 ? O10 Rb2 O15 108.3(3) 5_655 4_554 ? O4 Rb2 O13 111.4(4) 8_455 4_554 ? O16 Rb2 O13 138.3(3) . 4_554 ? O7 Rb2 O13 102.5(4) 6 4_554 ? O6 Rb2 O13 75.4(4) 7 4_554 ? O10 Rb2 O13 68.9(3) 5_655 4_554 ? O15 Rb2 O13 45.4(3) 4_554 4_554 ? O4 Rb2 O5 111.7(5) 8_455 6 ? O16 Rb2 O5 70.5(5) . 6 ? O7 Rb2 O5 43.5(4) 6 6 ? O6 Rb2 O5 136.6(4) 7 6 ? O10 Rb2 O5 74.2(4) 5_655 6 ? O15 Rb2 O5 104.1(5) 4_554 6 ? O13 Rb2 O5 112.9(6) 4_554 6 ? O4 Rb2 O9 141.3(3) 8_455 5_655 ? O16 Rb2 O9 110.1(4) . 5_655 ? O7 Rb2 O9 76.6(3) 6 5_655 ? O6 Rb2 O9 101.5(4) 7 5_655 ? O10 Rb2 O9 44.5(3) 5_655 5_655 ? O15 Rb2 O9 68.7(3) 4_554 5_655 ? O13 Rb2 O9 48.1(4) 4_554 5_655 ? O5 Rb2 O9 66.2(6) 6 5_655 ? O4 Rb2 O5 71.4(4) 8_455 7 ? O16 Rb2 O5 112.8(4) . 7 ? O7 Rb2 O5 135.9(4) 6 7 ? O6 Rb2 O5 43.6(4) 7 7 ? O10 Rb2 O5 103.1(4) 5_655 7 ? O15 Rb2 O5 72.8(4) 4_554 7 ? O13 Rb2 O5 62.3(6) 4_554 7 ? O5 Rb2 O5 175.2(4) 6 7 ? O9 Rb2 O5 109.1(6) 5_655 7 ? O4 Rb2 S3 165.0(3) 8_455 5_655 ? O16 Rb2 S3 89.3(3) . 5_655 ? O7 Rb2 S3 92.5(3) 6 5_655 ? O6 Rb2 S3 86.0(3) 7 5_655 ? O10 Rb2 S3 21.0(2) 5_655 5_655 ? O15 Rb2 S3 90.6(2) 4_554 5_655 ? O13 Rb2 S3 58.7(3) 4_554 5_655 ? O5 Rb2 S3 66.8(4) 6 5_655 ? O9 Rb2 S3 23.7(2) 5_655 5_655 ? O5 Rb2 S3 109.3(4) 7 5_655 ? O4 Rb2 S4 91.0(3) 8_455 4_554 ? O16 Rb2 S4 162.4(3) . 4_554 ? O7 Rb2 S4 86.1(3) 6 4_554 ? O6 Rb2 S4 92.1(3) 7 4_554 ? O10 Rb2 S4 90.8(2) 5_655 4_554 ? O15 Rb2 S4 21.5(2) 4_554 4_554 ? O13 Rb2 S4 24.1(2) 4_554 4_554 ? O5 Rb2 S4 112.0(5) 6 4_554 ? O9 Rb2 S4 58.6(3) 5_655 4_554 ? O5 Rb2 S4 63.8(4) 7 4_554 ? S3 Rb2 S4 76.53(13) 5_655 4_554 ? O14 Rb3 O14 176.6(5) 3 4_554 ? O14 Rb3 O11 104.3(4) 3 6 ? O14 Rb3 O11 73.6(4) 4_554 6 ? O14 Rb3 O11 73.6(4) 3 5_655 ? O14 Rb3 O11 104.3(4) 4_554 5_655 ? O11 Rb3 O11 108.8(5) 6 5_655 ? O14 Rb3 O3 73.0(4) 3 5_665 ? O14 Rb3 O3 109.2(4) 4_554 5_665 ? O11 Rb3 O3 175.8(3) 6 5_665 ? O11 Rb3 O3 73.7(4) 5_655 5_665 ? O14 Rb3 O3 109.2(4) 3 6_565 ? O14 Rb3 O3 73.0(4) 4_554 6_565 ? O11 Rb3 O3 73.7(4) 6 6_565 ? O11 Rb3 O3 175.8(3) 5_655 6_565 ? O3 Rb3 O3 104.0(5) 5_665 6_565 ? O14 Rb3 O9 110.0(3) 3 5_655 ? O14 Rb3 O9 67.1(3) 4_554 5_655 ? O11 Rb3 O9 79.1(3) 6 5_655 ? O11 Rb3 O9 42.5(3) 5_655 5_655 ? O3 Rb3 O9 104.8(3) 5_665 5_655 ? O3 Rb3 O9 136.5(3) 6_565 5_655 ? O14 Rb3 O9 67.1(3) 3 6 ? O14 Rb3 O9 110.0(3) 4_554 6 ? O11 Rb3 O9 42.5(3) 6 6 ? O11 Rb3 O9 79.1(3) 5_655 6 ? O3 Rb3 O9 136.5(3) 5_665 6 ? O3 Rb3 O9 104.8(3) 6_565 6 ? O9 Rb3 O9 74.4(5) 5_655 6 ? O14 Rb3 O1 79.2(3) 3 6_565 ? O14 Rb3 O1 104.0(3) 4_554 6_565 ? O11 Rb3 O1 109.8(3) 6 6_565 ? O11 Rb3 O1 137.0(3) 5_655 6_565 ? O3 Rb3 O1 66.8(3) 5_665 6_565 ? O3 Rb3 O1 42.5(3) 6_565 6_565 ? O9 Rb3 O1 165.8(3) 5_655 6_565 ? O9 Rb3 O1 119.7(3) 6 6_565 ? O14 Rb3 O1 104.0(3) 3 5_665 ? O14 Rb3 O1 79.2(3) 4_554 5_665 ? O11 Rb3 O1 137.0(3) 6 5_665 ? O11 Rb3 O1 109.8(3) 5_655 5_665 ? O3 Rb3 O1 42.5(3) 5_665 5_665 ? O3 Rb3 O1 66.8(3) 6_565 5_665 ? O9 Rb3 O1 119.7(3) 5_655 5_665 ? O9 Rb3 O1 165.8(3) 6 5_665 ? O1 Rb3 O1 46.2(4) 6_565 5_665 ? O14 Rb3 O13 42.9(4) 3 3 ? O14 Rb3 O13 136.6(4) 4_554 3 ? O11 Rb3 O13 67.0(3) 6 3 ? O11 Rb3 O13 105.0(3) 5_655 3 ? O3 Rb3 O13 109.3(4) 5_665 3 ? O3 Rb3 O13 79.0(3) 6_565 3 ? O9 Rb3 O13 120.1(3) 5_655 3 ? O9 Rb3 O13 47.0(4) 6 3 ? O1 Rb3 O13 74.1(3) 6_565 3 ? O1 Rb3 O13 118.9(4) 5_665 3 ? O14 Rb3 O13 136.6(4) 3 4_554 ? O14 Rb3 O13 42.9(4) 4_554 4_554 ? O11 Rb3 O13 105.0(3) 6 4_554 ? O11 Rb3 O13 67.0(3) 5_655 4_554 ? O3 Rb3 O13 79.0(3) 5_665 4_554 ? O3 Rb3 O13 109.3(4) 6_565 4_554 ? O9 Rb3 O13 47.0(4) 5_655 4_554 ? O9 Rb3 O13 120.1(3) 6 4_554 ? O1 Rb3 O13 118.9(4) 6_565 4_554 ? O1 Rb3 O13 74.1(3) 5_665 4_554 ? O13 Rb3 O13 167.0(5) 3 4_554 ? O2 Rb4 O7 106.0(3) . 7 ? O2 Rb4 O11 106.3(3) . 5_655 ? O7 Rb4 O11 147.4(4) 7 5_655 ? O2 Rb4 O4 71.9(3) . 5_665 ? O7 Rb4 O4 74.4(3) 7 5_665 ? O11 Rb4 O4 111.6(3) 5_655 5_665 ? O2 Rb4 O3 68.2(4) . 5_665 ? O7 Rb4 O3 118.3(3) 7 5_665 ? O11 Rb4 O3 70.4(4) 5_655 5_665 ? O4 Rb4 O3 44.6(3) 5_665 5_665 ? O2 Rb4 O6 133.2(3) . 7 ? O7 Rb4 O6 46.0(4) 7 7 ? O11 Rb4 O6 110.7(3) 5_655 7 ? O4 Rb4 O6 117.4(3) 5_665 7 ? O3 Rb4 O6 152.0(4) 5_665 7 ? O2 Rb4 O10 131.3(3) . 5_655 ? O7 Rb4 O10 112.2(3) 7 5_655 ? O11 Rb4 O10 45.5(3) 5_655 5_655 ? O4 Rb4 O10 146.9(3) 5_665 5_655 ? O3 Rb4 O10 115.0(3) 5_665 5_655 ? O6 Rb4 O10 67.3(3) 7 5_655 ? O2 Rb4 O13 147.4(3) . 4_554 ? O7 Rb4 O13 81.9(4) 7 4_554 ? O11 Rb4 O13 68.2(4) 5_655 4_554 ? O4 Rb4 O13 80.4(4) 5_665 4_554 ? O3 Rb4 O13 80.2(4) 5_665 4_554 ? O6 Rb4 O13 74.9(4) 7 4_554 ? O10 Rb4 O13 69.0(4) 5_655 4_554 ? O2 Rb4 O8 69.0(3) . . ? O7 Rb4 O8 67.0(4) 7 . ? O11 Rb4 O8 130.7(3) 5_655 . ? O4 Rb4 O8 112.7(3) 5_665 . ? O3 Rb4 O8 136.4(4) 5_665 . ? O6 Rb4 O8 65.4(4) 7 . ? O10 Rb4 O8 99.1(3) 5_655 . ? O13 Rb4 O8 140.0(4) 4_554 . ? O2 Rb4 O12 67.9(3) . . ? O7 Rb4 O12 133.7(3) 7 . ? O11 Rb4 O12 65.1(3) 5_655 . ? O4 Rb4 O12 135.9(3) 5_665 . ? O3 Rb4 O12 102.2(3) 5_665 . ? O6 Rb4 O12 103.2(3) 7 . ? O10 Rb4 O12 63.9(3) 5_655 . ? O13 Rb4 O12 128.9(4) 4_554 . ? O8 Rb4 O12 68.3(3) . . ? O2 Rb4 S3 124.7(2) . 5_655 ? O7 Rb4 S3 128.3(2) 7 5_655 ? O11 Rb4 S3 23.1(2) 5_655 5_655 ? O4 Rb4 S3 127.5(3) 5_665 5_655 ? O3 Rb4 S3 91.6(3) 5_665 5_655 ? O6 Rb4 S3 87.6(3) 7 5_655 ? O10 Rb4 S3 23.4(2) 5_655 5_655 ? O13 Rb4 S3 61.6(3) 4_554 5_655 ? O8 Rb4 S3 119.7(2) . 5_655 ? O12 Rb4 S3 67.3(2) . 5_655 ? O2 Rb4 S2 124.4(3) . 7 ? O7 Rb4 S2 22.9(2) 7 7 ? O11 Rb4 S2 128.4(3) 5_655 7 ? O4 Rb4 S2 94.1(3) 5_665 7 ? O3 Rb4 S2 134.4(3) 5_665 7 ? O6 Rb4 S2 23.8(2) 7 7 ? O10 Rb4 S2 89.3(2) 5_655 7 ? O13 Rb4 S2 73.4(3) 4_554 7 ? O8 Rb4 S2 68.2(3) . 7 ? O12 Rb4 S2 123.3(2) . 7 ? S3 Rb4 S2 106.81(14) 5_655 7 ? O10 Rb5 O8 106.8(4) 5_655 . ? O10 Rb5 O14 106.1(4) 5_655 7_545 ? O8 Rb5 O14 146.8(4) . 7_545 ? O10 Rb5 O15 130.8(3) 5_655 7_545 ? O8 Rb5 O15 111.6(3) . 7_545 ? O14 Rb5 O15 46.0(3) 7_545 7_545 ? O10 Rb5 O12 69.8(3) 5_655 . ? O8 Rb5 O12 74.3(4) . . ? O14 Rb5 O12 113.0(4) 7_545 . ? O15 Rb5 O12 149.9(4) 7_545 . ? O10 Rb5 O11 68.6(3) 5_655 . ? O8 Rb5 O11 118.0(4) . . ? O14 Rb5 O11 70.2(3) 7_545 . ? O15 Rb5 O11 115.4(3) 7_545 . ? O12 Rb5 O11 45.1(4) . . ? O10 Rb5 O7 133.4(3) 5_655 . ? O8 Rb5 O7 45.9(3) . . ? O14 Rb5 O7 110.6(4) 7_545 . ? O15 Rb5 O7 66.9(3) 7_545 . ? O12 Rb5 O7 118.1(3) . . ? O11 Rb5 O7 151.6(4) . . ? O10 Rb5 O6 69.1(3) 5_655 7 ? O8 Rb5 O6 66.9(4) . 7 ? O14 Rb5 O6 131.4(4) 7_545 7 ? O15 Rb5 O6 99.0(3) 7_545 7 ? O12 Rb5 O6 110.0(4) . 7 ? O11 Rb5 O6 136.7(3) . 7 ? O7 Rb5 O6 65.3(4) . 7 ? O10 Rb5 O9 146.8(3) 5_655 2_655 ? O8 Rb5 O9 82.3(4) . 2_655 ? O14 Rb5 O9 67.3(4) 7_545 2_655 ? O15 Rb5 O9 69.4(3) 7_545 2_655 ? O12 Rb5 O9 82.8(3) . 2_655 ? O11 Rb5 O9 78.8(3) . 2_655 ? O7 Rb5 O9 75.8(4) . 2_655 ? O6 Rb5 O9 140.7(4) 7 2_655 ? O10 Rb5 O16 67.6(3) 5_655 . ? O8 Rb5 O16 133.1(4) . . ? O14 Rb5 O16 66.1(4) 7_545 . ? O15 Rb5 O16 63.9(3) 7_545 . ? O12 Rb5 O16 134.5(3) . . ? O11 Rb5 O16 103.4(3) . . ? O7 Rb5 O16 102.5(3) . . ? O6 Rb5 O16 68.0(3) 7 . ? O9 Rb5 O16 129.0(3) 2_655 . ? O10 Rb5 S4 124.1(2) 5_655 7_545 ? O8 Rb5 S4 128.0(3) . 7_545 ? O14 Rb5 S4 23.2(2) 7_545 7_545 ? O15 Rb5 S4 23.80(19) 7_545 7_545 ? O12 Rb5 S4 129.9(3) . 7_545 ? O11 Rb5 S4 91.6(3) . 7_545 ? O7 Rb5 S4 87.6(2) . 7_545 ? O6 Rb5 S4 119.9(3) 7 7_545 ? O9 Rb5 S4 61.5(3) 2_655 7_545 ? O16 Rb5 S4 67.5(2) . 7_545 ? O10 Rb5 S2 125.1(3) 5_655 . ? O8 Rb5 S2 23.1(2) . . ? O14 Rb5 S2 127.9(3) 7_545 . ? O15 Rb5 S2 88.6(2) 7_545 . ? O12 Rb5 S2 94.8(3) . . ? O11 Rb5 S2 134.2(3) . . ? O7 Rb5 S2 23.5(2) . . ? O6 Rb5 S2 68.1(3) 7 . ? O9 Rb5 S2 74.1(3) 2_655 . ? O16 Rb5 S2 122.4(2) . . ? S4 Rb5 S2 106.42(16) 7_545 . ? O15 Rb6 O6 106.1(3) 1_565 . ? O15 Rb6 O3 105.7(4) 1_565 . ? O6 Rb6 O3 147.9(4) . . ? O15 Rb6 O16 69.8(3) 1_565 7 ? O6 Rb6 O16 74.1(4) . 7 ? O3 Rb6 O16 113.3(3) . 7 ? O15 Rb6 O2 131.0(3) 1_565 . ? O6 Rb6 O2 112.1(3) . . ? O3 Rb6 O2 45.7(3) . . ? O16 Rb6 O2 149.5(3) 7 . ? O15 Rb6 O7 69.0(4) 1_565 7 ? O6 Rb6 O7 67.2(4) . 7 ? O3 Rb6 O7 130.1(4) . 7 ? O16 Rb6 O7 110.6(3) 7 7 ? O2 Rb6 O7 98.9(3) . 7 ? O15 Rb6 O14 69.0(4) 1_565 7 ? O6 Rb6 O14 118.4(4) . 7 ? O3 Rb6 O14 69.8(4) . 7 ? O16 Rb6 O14 45.7(3) 7 7 ? O2 Rb6 O14 114.5(3) . 7 ? O7 Rb6 O14 137.2(4) 7 7 ? O15 Rb6 O8 133.6(4) 1_565 . ? O6 Rb6 O8 46.0(3) . . ? O3 Rb6 O8 110.8(4) . . ? O16 Rb6 O8 117.7(3) 7 . ? O2 Rb6 O8 67.2(3) . . ? O7 Rb6 O8 65.9(4) 7 . ? O14 Rb6 O8 151.1(4) 7 . ? O15 Rb6 O1 146.7(3) 1_565 2_655 ? O6 Rb6 O1 83.2(4) . 2_655 ? O3 Rb6 O1 67.6(4) . 2_655 ? O16 Rb6 O1 82.8(3) 7 2_655 ? O2 Rb6 O1 68.9(3) . 2_655 ? O7 Rb6 O1 141.3(3) 7 2_655 ? O14 Rb6 O1 78.4(4) 7 2_655 ? O8 Rb6 O1 75.7(4) . 2_655 ? O15 Rb6 O4 67.4(3) 1_565 5_665 ? O6 Rb6 O4 132.9(3) . 5_665 ? O3 Rb6 O4 65.5(4) . 5_665 ? O16 Rb6 O4 134.3(3) 7 5_665 ? O2 Rb6 O4 64.3(3) . 5_665 ? O7 Rb6 O4 67.2(3) 7 5_665 ? O14 Rb6 O4 103.0(3) 7 5_665 ? O8 Rb6 O4 103.1(3) . 5_665 ? O1 Rb6 O4 129.0(3) 2_655 5_665 ? O15 Rb6 S1 124.5(3) 1_565 . ? O6 Rb6 S1 128.5(3) . . ? O3 Rb6 S1 23.1(2) . . ? O16 Rb6 S1 129.3(3) 7 . ? O2 Rb6 S1 23.91(19) . . ? O7 Rb6 S1 119.9(3) 7 . ? O14 Rb6 S1 90.6(3) 7 . ? O8 Rb6 S1 87.8(3) . . ? O1 Rb6 S1 60.7(3) 2_655 . ? O4 Rb6 S1 68.3(2) 5_665 . ? O15 Rb6 S2 124.8(3) 1_565 . ? O6 Rb6 S2 23.4(2) . . ? O3 Rb6 S2 128.4(3) . . ? O16 Rb6 S2 94.7(2) 7 . ? O2 Rb6 S2 88.8(2) . . ? O7 Rb6 S2 68.4(3) 7 . ? O14 Rb6 S2 134.6(3) 7 . ? O8 Rb6 S2 23.3(2) . . ? O1 Rb6 S2 74.6(3) 2_655 . ? O4 Rb6 S2 122.4(2) 5_665 . ? S1 Rb6 S2 106.59(15) . . ? O12 Rb7 O16 111.6(3) . 5_655 ? O12 Rb7 O10 45.0(3) . . ? O16 Rb7 O10 70.6(3) 5_655 . ? O12 Rb7 O2 71.0(3) . . ? O16 Rb7 O2 149.5(3) 5_655 . ? O10 Rb7 O2 115.7(3) . . ? O12 Rb7 O4 110.9(3) . . ? O16 Rb7 O4 112.3(3) 5_655 . ? O10 Rb7 O4 146.4(3) . . ? O2 Rb7 O4 45.2(3) . . ? O12 Rb7 O15 149.1(4) . 5_655 ? O16 Rb7 O15 45.9(3) 5_655 5_655 ? O10 Rb7 O15 116.1(3) . 5_655 ? O2 Rb7 O15 116.7(3) . 5_655 ? O4 Rb7 O15 71.6(3) . 5_655 ? O12 Rb7 O5 73.4(5) . 2_655 ? O16 Rb7 O5 70.3(6) 5_655 2_655 ? O10 Rb7 O5 75.5(5) . 2_655 ? O2 Rb7 O5 82.2(5) . 2_655 ? O4 Rb7 O5 74.5(5) . 2_655 ? O15 Rb7 O5 78.0(6) 5_655 2_655 ? O12 Rb7 O3 110.3(3) . 5_665 ? O16 Rb7 O3 133.0(3) 5_655 5_665 ? O10 Rb7 O3 134.0(3) . 5_665 ? O2 Rb7 O3 66.0(3) . 5_665 ? O4 Rb7 O3 70.2(4) . 5_665 ? O15 Rb7 O3 99.6(3) 5_655 5_665 ? O5 Rb7 O3 143.3(5) 2_655 5_665 ? O12 Rb7 O14 132.3(4) . 3 ? O16 Rb7 O14 68.7(3) 5_655 3 ? O10 Rb7 O14 100.0(3) . 3 ? O2 Rb7 O14 133.5(3) . 3 ? O4 Rb7 O14 112.4(3) . 3 ? O15 Rb7 O14 66.3(3) 5_655 3 ? O5 Rb7 O14 137.7(6) 2_655 3 ? O3 Rb7 O14 67.8(3) 5_665 3 ? O12 Rb7 O11 68.2(4) . 5_655 ? O16 Rb7 O11 109.2(3) 5_655 5_655 ? O10 Rb7 O11 65.9(3) . 5_655 ? O2 Rb7 O11 100.0(3) . 5_655 ? O4 Rb7 O11 134.7(3) . 5_655 ? O15 Rb7 O11 133.1(3) 5_655 5_655 ? O5 Rb7 O11 138.2(5) 2_655 5_655 ? O3 Rb7 O11 68.6(4) 5_665 5_655 ? O14 Rb7 O11 67.4(3) 3 5_655 ? O12 Rb7 S4 129.6(3) . 5_655 ? O16 Rb7 S4 23.1(2) 5_655 5_655 ? O10 Rb7 S4 92.9(2) . 5_655 ? O2 Rb7 S4 133.0(2) . 5_655 ? O4 Rb7 S4 90.4(2) . 5_655 ? O15 Rb7 S4 23.3(2) 5_655 5_655 ? O5 Rb7 S4 69.2(5) 2_655 5_655 ? O3 Rb7 S4 119.9(3) 5_665 5_655 ? O14 Rb7 S4 69.1(3) 3 5_655 ? O11 Rb7 S4 126.4(2) 5_655 5_655 ? O12 Rb7 S3 22.9(2) . . ? O16 Rb7 S3 89.5(2) 5_655 . ? O10 Rb7 S3 22.7(2) . . ? O2 Rb7 S3 93.0(2) . . ? O4 Rb7 S3 128.0(3) . . ? O15 Rb7 S3 132.2(2) 5_655 . ? O5 Rb7 S3 69.6(4) 2_655 . ? O3 Rb7 S3 127.4(3) 5_665 . ? O14 Rb7 S3 119.6(2) 3 . ? O11 Rb7 S3 68.6(2) 5_655 . ? S4 Rb7 S3 109.70(13) 5_655 . ? O4 S1 O3 113.4(8) . . ? O4 S1 O2 111.3(8) . . ? O3 S1 O2 112.2(8) . . ? O4 S1 O1 107.7(8) . . ? O3 S1 O1 103.4(9) . . ? O2 S1 O1 108.3(7) . . ? O4 S1 Rb6 153.2(7) . . ? O3 S1 Rb6 57.2(5) . . ? O2 S1 Rb6 59.7(5) . . ? O1 S1 Rb6 99.0(6) . . ? O4 S1 Rb7 56.1(5) . . ? O3 S1 Rb7 142.3(7) . . ? O2 S1 Rb7 56.2(5) . . ? O1 S1 Rb7 114.3(6) . . ? Rb6 S1 Rb7 113.86(15) . . ? O4 S1 Rb4 56.8(5) . 5_665 ? O3 S1 Rb4 57.0(5) . 5_665 ? O2 S1 Rb4 137.7(5) . 5_665 ? O1 S1 Rb4 114.0(5) . 5_665 ? Rb6 S1 Rb4 110.87(15) . 5_665 ? Rb7 S1 Rb4 105.11(15) . 5_665 ? O4 S1 Rb1 117.5(5) . . ? O3 S1 Rb1 128.9(6) . . ? O2 S1 Rb1 50.5(5) . . ? O1 S1 Rb1 58.4(4) . . ? Rb6 S1 Rb1 77.74(10) . . ? Rb7 S1 Rb1 74.65(10) . . ? Rb4 S1 Rb1 170.07(18) 5_665 . ? O4 S1 Rb3 117.6(5) . 5_665 ? O3 S1 Rb3 45.2(6) . 5_665 ? O2 S1 Rb3 131.0(5) . 5_665 ? O1 S1 Rb3 58.9(6) . 5_665 ? Rb6 S1 Rb3 75.11(10) . 5_665 ? Rb7 S1 Rb3 170.25(17) . 5_665 ? Rb4 S1 Rb3 73.79(10) 5_665 5_665 ? Rb1 S1 Rb3 104.71(14) . 5_665 ? O4 S1 Rb2 33.6(6) . 8_556 ? O3 S1 Rb2 120.7(6) . 8_556 ? O2 S1 Rb2 125.0(5) . 8_556 ? O1 S1 Rb2 74.2(6) . 8_556 ? Rb6 S1 Rb2 172.45(18) . 8_556 ? Rb7 S1 Rb2 72.47(11) . 8_556 ? Rb4 S1 Rb2 70.04(10) 5_665 8_556 ? Rb1 S1 Rb2 100.76(12) . 8_556 ? Rb3 S1 Rb2 98.31(12) 5_665 8_556 ? O8 S2 O7 112.1(8) . . ? O8 S2 O6 110.6(8) . . ? O7 S2 O6 110.2(10) . . ? O8 S2 O5 111.7(13) . . ? O7 S2 O5 102.1(11) . . ? O6 S2 O5 109.8(12) . . ? O8 S2 Rb5 54.6(5) . . ? O7 S2 Rb5 60.1(6) . . ? O6 S2 Rb5 143.3(7) . . ? O5 S2 Rb5 106.9(9) . . ? O8 S2 Rb4 143.7(8) . 7 ? O7 S2 Rb4 53.7(6) . 7 ? O6 S2 Rb4 58.9(6) . 7 ? O5 S2 Rb4 104.3(11) . 7 ? Rb5 S2 Rb4 110.73(17) . 7 ? O8 S2 Rb6 59.0(5) . . ? O7 S2 Rb6 142.9(7) . . ? O6 S2 Rb6 53.9(6) . . ? O5 S2 Rb6 114.8(9) . . ? Rb5 S2 Rb6 110.26(19) . . ? Rb4 S2 Rb6 109.71(17) 7 . ? O8 S2 Rb2 125.3(5) . 6_556 ? O7 S2 Rb2 45.4(6) . 6_556 ? O6 S2 Rb2 123.7(6) . 6_556 ? O5 S2 Rb2 56.6(9) . 6_556 ? Rb5 S2 Rb2 76.82(11) . 6_556 ? Rb4 S2 Rb2 71.78(12) 7 6_556 ? Rb6 S2 Rb2 170.9(2) . 6_556 ? O8 S2 Rb1 44.5(7) . . ? O7 S2 Rb1 125.2(6) . . ? O6 S2 Rb1 124.2(6) . . ? O5 S2 Rb1 67.3(11) . . ? Rb5 S2 Rb1 71.80(12) . . ? Rb4 S2 Rb1 171.5(2) 7 . ? Rb6 S2 Rb1 76.12(12) . . ? Rb2 S2 Rb1 101.47(15) 6_556 . ? O8 S2 Rb2 123.0(5) . 7 ? O7 S2 Rb2 124.4(6) . 7 ? O6 S2 Rb2 44.7(6) . 7 ? O5 S2 Rb2 65.4(9) . 7 ? Rb5 S2 Rb2 171.2(2) . 7 ? Rb4 S2 Rb2 76.17(12) 7 7 ? Rb6 S2 Rb2 71.09(11) . 7 ? Rb2 S2 Rb2 101.02(16) 6_556 7 ? Rb1 S2 Rb2 100.59(14) . 7 ? O11 S3 O10 114.3(8) . . ? O11 S3 O12 111.4(8) . . ? O10 S3 O12 108.7(8) . . ? O11 S3 O9 101.3(8) . . ? O10 S3 O9 108.2(7) . . ? O12 S3 O9 112.8(9) . . ? O11 S3 Rb4 58.1(5) . 5_655 ? O10 S3 Rb4 60.3(5) . 5_655 ? O12 S3 Rb4 148.3(7) . 5_655 ? O9 S3 Rb4 98.8(6) . 5_655 ? O11 S3 Rb7 144.0(6) . . ? O10 S3 Rb7 56.1(5) . . ? O12 S3 Rb7 54.5(5) . . ? O9 S3 Rb7 114.7(6) . . ? Rb4 S3 Rb7 114.19(17) 5_655 . ? O11 S3 Rb5 56.0(5) . . ? O10 S3 Rb5 138.5(6) . . ? O12 S3 Rb5 56.1(5) . . ? O9 S3 Rb5 113.3(5) . . ? Rb4 S3 Rb5 110.29(15) 5_655 . ? Rb7 S3 Rb5 105.66(14) . . ? O11 S3 Rb2 128.9(6) . 5_655 ? O10 S3 Rb2 50.0(5) . 5_655 ? O12 S3 Rb2 119.7(6) . 5_655 ? O9 S3 Rb2 58.9(4) . 5_655 ? Rb4 S3 Rb2 77.77(10) 5_655 5_655 ? Rb7 S3 Rb2 74.77(10) . 5_655 ? Rb5 S3 Rb2 170.26(19) . 5_655 ? O11 S3 Rb3 43.6(6) . 5_655 ? O10 S3 Rb3 130.8(5) . 5_655 ? O12 S3 Rb3 120.2(6) . 5_655 ? O9 S3 Rb3 58.2(6) . 5_655 ? Rb4 S3 Rb3 74.69(11) 5_655 5_655 ? Rb7 S3 Rb3 170.25(18) . 5_655 ? Rb5 S3 Rb3 73.55(10) . 5_655 ? Rb2 S3 Rb3 104.32(13) 5_655 5_655 ? O11 S3 Rb1 119.1(6) . . ? O10 S3 Rb1 124.9(5) . . ? O12 S3 Rb1 38.8(6) . . ? O9 S3 Rb1 74.0(6) . . ? Rb4 S3 Rb1 172.02(18) 5_655 . ? Rb7 S3 Rb1 72.69(11) . . ? Rb5 S3 Rb1 70.27(10) . . ? Rb2 S3 Rb1 100.97(13) 5_655 . ? Rb3 S3 Rb1 98.18(13) 5_655 . ? O14 S4 O16 112.9(8) . . ? O14 S4 O15 112.5(8) . . ? O16 S4 O15 110.6(9) . . ? O14 S4 O13 101.8(10) . . ? O16 S4 O13 111.5(9) . . ? O15 S4 O13 107.2(7) . . ? O14 S4 Rb5 57.2(5) . 7_545 ? O16 S4 Rb5 149.1(6) . 7_545 ? O15 S4 Rb5 58.8(5) . 7_545 ? O13 S4 Rb5 99.4(7) . 7_545 ? O14 S4 Rb7 145.4(7) . 5_655 ? O16 S4 Rb7 55.4(5) . 5_655 ? O15 S4 Rb7 57.1(5) . 5_655 ? O13 S4 Rb7 112.8(7) . 5_655 ? Rb5 S4 Rb7 113.83(16) 7_545 5_655 ? O14 S4 Rb6 57.7(5) . 7 ? O16 S4 Rb6 55.7(5) . 7 ? O15 S4 Rb6 138.4(6) . 7 ? O13 S4 Rb6 114.4(5) . 7 ? Rb5 S4 Rb6 110.65(17) 7_545 7 ? Rb7 S4 Rb6 105.96(15) 5_655 7 ? O14 S4 Rb2 127.3(6) . 4_544 ? O16 S4 Rb2 119.8(5) . 4_544 ? O15 S4 Rb2 50.2(5) . 4_544 ? O13 S4 Rb2 57.6(5) . 4_544 ? Rb5 S4 Rb2 77.53(11) 7_545 4_544 ? Rb7 S4 Rb2 74.40(10) 5_655 4_544 ? Rb6 S4 Rb2 170.2(2) 7 4_544 ? O14 S4 Rb3 42.5(7) . 3_445 ? O16 S4 Rb3 120.2(6) . 3_445 ? O15 S4 Rb3 128.9(6) . 3_445 ? O13 S4 Rb3 59.9(6) . 3_445 ? Rb5 S4 Rb3 74.19(12) 7_545 3_445 ? Rb7 S4 Rb3 170.7(2) 5_655 3_445 ? Rb6 S4 Rb3 74.15(10) 7 3_445 ? Rb2 S4 Rb3 103.86(14) 4_544 3_445 ? O14 S4 Rb2 119.9(6) . . ? O16 S4 Rb2 38.3(6) . . ? O15 S4 Rb2 126.4(5) . . ? O13 S4 Rb2 73.2(7) . . ? Rb5 S4 Rb2 171.7(2) 7_545 . ? Rb7 S4 Rb2 73.12(11) 5_655 . ? Rb6 S4 Rb2 70.23(10) 7 . ? Rb2 S4 Rb2 100.87(14) 4_544 . ? Rb3 S4 Rb2 98.53(13) 3_445 . ? S1 O1 Rb6 159.6(8) . 2_655 ? S1 O1 Rb1 98.1(5) . . ? Rb6 O1 Rb1 91.5(3) 2_655 . ? S1 O1 Rb3 98.1(6) . 5_665 ? Rb6 O1 Rb3 88.0(3) 2_655 5_665 ? Rb1 O1 Rb3 133.2(5) . 5_665 ? S1 O2 Rb4 152.1(7) . . ? S1 O2 Rb1 107.8(6) . . ? Rb4 O2 Rb1 100.0(3) . . ? S1 O2 Rb7 100.6(6) . . ? Rb4 O2 Rb7 78.7(3) . . ? Rb1 O2 Rb7 94.2(3) . . ? S1 O2 Rb6 96.4(5) . . ? Rb4 O2 Rb6 78.2(2) . . ? Rb1 O2 Rb6 96.9(3) . . ? Rb7 O2 Rb6 155.8(4) . . ? S1 O3 Rb3 115.1(8) . 5_665 ? S1 O3 Rb6 99.8(6) . . ? Rb3 O3 Rb6 96.6(4) 5_665 . ? S1 O3 Rb4 100.6(6) . 5_665 ? Rb3 O3 Rb4 94.5(4) 5_665 5_665 ? Rb6 O3 Rb4 149.9(6) . 5_665 ? S1 O3 Rb7 148.7(9) . 5_665 ? Rb3 O3 Rb7 96.2(4) 5_665 5_665 ? Rb6 O3 Rb7 76.1(3) . 5_665 ? Rb4 O3 Rb7 74.9(3) 5_665 5_665 ? S1 O4 Rb2 130.6(8) . 8_556 ? S1 O4 Rb7 101.7(6) . . ? Rb2 O4 Rb7 97.7(3) 8_556 . ? S1 O4 Rb4 101.0(6) . 5_665 ? Rb2 O4 Rb4 93.5(3) 8_556 5_665 ? Rb7 O4 Rb4 138.3(5) . 5_665 ? S1 O4 Rb6 138.5(8) . 5_665 ? Rb2 O4 Rb6 90.8(3) 8_556 5_665 ? Rb7 O4 Rb6 70.2(3) . 5_665 ? Rb4 O4 Rb6 69.6(3) 5_665 5_665 ? S2 O5 Rb7 169.9(14) . 2_655 ? S2 O5 Rb2 100.0(10) . 6_556 ? Rb7 O5 Rb2 90.0(5) 2_655 6_556 ? S2 O5 Rb2 91.1(9) . 7 ? Rb7 O5 Rb2 84.9(5) 2_655 7 ? Rb2 O5 Rb2 122.8(9) 6_556 7 ? S2 O5 Rb1 89.0(12) . . ? Rb7 O5 Rb1 84.3(6) 2_655 . ? Rb2 O5 Rb1 121.8(7) 6_556 . ? Rb2 O5 Rb1 114.2(7) 7 . ? S2 O6 Rb6 102.8(7) . . ? S2 O6 Rb2 115.1(8) . 7 ? Rb6 O6 Rb2 93.1(4) . 7 ? S2 O6 Rb4 97.3(7) . 7 ? Rb6 O6 Rb4 150.4(5) . 7 ? Rb2 O6 Rb4 97.9(4) 7 7 ? S2 O6 Rb5 148.4(9) . 7 ? Rb6 O6 Rb5 76.6(3) . 7 ? Rb2 O6 Rb5 96.5(4) 7 7 ? Rb4 O6 Rb5 75.0(3) 7 7 ? S2 O7 Rb2 114.4(7) . 6_556 ? S2 O7 Rb4 103.4(7) . 7 ? Rb2 O7 Rb4 93.6(3) 6_556 7 ? S2 O7 Rb6 148.3(8) . 7 ? Rb2 O7 Rb6 97.1(3) 6_556 7 ? Rb4 O7 Rb6 76.9(3) 7 7 ? S2 O7 Rb5 96.4(6) . . ? Rb2 O7 Rb5 97.6(4) 6_556 . ? Rb4 O7 Rb5 150.7(5) 7 . ? Rb6 O7 Rb5 74.9(3) 7 . ? S2 O8 Rb1 115.7(9) . . ? S2 O8 Rb5 102.4(6) . . ? Rb1 O8 Rb5 93.6(4) . . ? S2 O8 Rb6 97.8(6) . . ? Rb1 O8 Rb6 97.5(4) . . ? Rb5 O8 Rb6 149.9(5) . . ? S2 O8 Rb4 147.9(9) . . ? Rb1 O8 Rb4 96.2(4) . . ? Rb5 O8 Rb4 76.5(3) . . ? Rb6 O8 Rb4 74.6(3) . . ? S3 O9 Rb5 160.2(8) . 2_655 ? S3 O9 Rb2 97.4(5) . 5_655 ? Rb5 O9 Rb2 91.7(3) 2_655 5_655 ? S3 O9 Rb3 98.6(7) . 5_655 ? Rb5 O9 Rb3 87.8(3) 2_655 5_655 ? Rb2 O9 Rb3 132.9(5) 5_655 5_655 ? S3 O10 Rb5 151.5(7) . 5_655 ? S3 O10 Rb2 109.0(6) . 5_655 ? Rb5 O10 Rb2 99.4(3) 5_655 5_655 ? S3 O10 Rb7 101.2(6) . . ? Rb5 O10 Rb7 78.5(3) 5_655 . ? Rb2 O10 Rb7 94.4(3) 5_655 . ? S3 O10 Rb4 96.3(6) . 5_655 ? Rb5 O10 Rb4 77.6(3) 5_655 5_655 ? Rb2 O10 Rb4 96.6(3) 5_655 5_655 ? Rb7 O10 Rb4 155.0(4) . 5_655 ? S3 O11 Rb3 117.0(8) . 5_655 ? S3 O11 Rb4 98.8(6) . 5_655 ? Rb3 O11 Rb4 96.3(4) 5_655 5_655 ? S3 O11 Rb5 101.6(6) . . ? Rb3 O11 Rb5 95.4(3) 5_655 . ? Rb4 O11 Rb5 148.6(5) 5_655 . ? S3 O11 Rb7 146.9(8) . 5_655 ? Rb3 O11 Rb7 96.0(4) 5_655 5_655 ? Rb4 O11 Rb7 75.0(3) 5_655 5_655 ? Rb5 O11 Rb7 74.9(3) . 5_655 ? S3 O12 Rb1 123.2(8) . . ? S3 O12 Rb7 102.6(6) . . ? Rb1 O12 Rb7 97.4(4) . . ? S3 O12 Rb5 101.0(6) . . ? Rb1 O12 Rb5 92.8(3) . . ? Rb7 O12 Rb5 143.1(5) . . ? S3 O12 Rb4 144.4(8) . . ? Rb1 O12 Rb4 92.3(3) . . ? Rb7 O12 Rb4 72.5(3) . . ? Rb5 O12 Rb4 71.8(3) . . ? S4 O13 Rb4 160.9(9) . 4_544 ? S4 O13 Rb2 98.3(5) . 4_544 ? Rb4 O13 Rb2 92.8(4) 4_544 4_544 ? S4 O13 Rb3 96.3(7) . 3_445 ? Rb4 O13 Rb3 87.7(3) 4_544 3_445 ? Rb2 O13 Rb3 132.0(6) 4_544 3_445 ? S4 O14 Rb3 118.3(9) . 3_445 ? S4 O14 Rb5 99.7(6) . 7_545 ? Rb3 O14 Rb5 96.6(4) 3_445 7_545 ? S4 O14 Rb6 99.6(6) . 7 ? Rb3 O14 Rb6 96.0(4) 3_445 7 ? Rb5 O14 Rb6 148.4(6) 7_545 7 ? S4 O14 Rb7 145.4(9) . 3_445 ? Rb3 O14 Rb7 96.3(4) 3_445 3_445 ? Rb5 O14 Rb7 75.5(3) 7_545 3_445 ? Rb6 O14 Rb7 74.5(3) 7 3_445 ? S4 O15 Rb6 152.0(7) . 1_545 ? S4 O15 Rb2 108.3(6) . 4_544 ? Rb6 O15 Rb2 99.7(3) 1_545 4_544 ? S4 O15 Rb5 97.4(6) . 7_545 ? Rb6 O15 Rb5 78.3(3) 1_545 7_545 ? Rb2 O15 Rb5 97.2(3) 4_544 7_545 ? S4 O15 Rb7 99.6(6) . 5_655 ? Rb6 O15 Rb7 78.6(3) 1_545 5_655 ? Rb2 O15 Rb7 93.6(3) 4_544 5_655 ? Rb5 O15 Rb7 155.8(4) 7_545 5_655 ? S4 O16 Rb2 123.6(8) . . ? S4 O16 Rb7 101.4(6) . 5_655 ? Rb2 O16 Rb7 97.9(3) . 5_655 ? S4 O16 Rb6 101.2(6) . 7 ? Rb2 O16 Rb6 93.3(3) . 7 ? Rb7 O16 Rb6 143.2(5) 5_655 7 ? S4 O16 Rb5 143.4(7) . . ? Rb2 O16 Rb5 93.0(3) . . ? Rb7 O16 Rb5 72.5(3) 5_655 . ? Rb6 O16 Rb5 72.0(3) 7 . ? #===END